3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile

C10H17N3 — CID 158853828

IUPAC3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile
SMILESC#CCCN(CCC#N)CCCN
InChIInChI=1S/C10H17N3/c1-2-3-8-13(9-4-6-11)10-5-7-12/h1H,3-6,8-11H2
InChIKeyHULPMLRTXMXGNL-UHFFFAOYSA-N
MW179.27 g/mol
LogP0.57
Rot. Bonds7

About 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile

3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile (PubChem CID 158853828) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile
PubChem CID158853828
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile
SMILESC#CCCN(CCC#N)CCCN
InChIInChI=1S/C10H17N3/c1-2-3-8-13(9-4-6-11)10-5-7-12/h1H,3-6,8-11H2
InChIKeyHULPMLRTXMXGNL-UHFFFAOYSA-N
XLogP0.57
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile?
The IUPAC name of 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile (CID 158853828) is 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile.
What is the SMILES notation for 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile?
The canonical SMILES for 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile is C#CCCN(CCC#N)CCCN.
What is the InChIKey of 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile?
The InChIKey is HULPMLRTXMXGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-2-3-8-13(9-4-6-11)10-5-7-12/h1H,3-6,8-11H2.
What are the key properties of 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile?
3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile has a molecular weight of 179.27 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile is sourced from PubChem (CID 158853828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).